dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium

C33H72N2+2 — CID 53406146

IUPACdodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(CCC)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C33H72N2/c1-8-11-13-15-17-19-21-23-25-27-30-34(4,5)32-33(29-10-3)35(6,7)31-28-26-24-22-20-18-16-14-12-9-2/h33H,8-32H2,1-7H3/q+2
InChIKeyLWHFKMSBOJRZJO-UHFFFAOYSA-N
MW496.95 g/mol
LogP10.15
Rot. Bonds27

About dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium

dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium (PubChem CID 53406146) has the molecular formula C33H72N2+2 and a molecular weight of 496.95 g/mol. Its IUPAC name is dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium
PubChem CID53406146
Molecular FormulaC33H72N2+2
Molecular Weight496.95 g/mol
Exact Mass496.57
IUPAC Namedodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(CCC)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C33H72N2/c1-8-11-13-15-17-19-21-23-25-27-30-34(4,5)32-33(29-10-3)35(6,7)31-28-26-24-22-20-18-16-14-12-9-2/h33H,8-32H2,1-7H3/q+2
InChIKeyLWHFKMSBOJRZJO-UHFFFAOYSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
CID 88963062
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium?
The IUPAC name of dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium (CID 53406146) is dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium.
What is the SMILES notation for dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium?
The canonical SMILES for dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(CCC)[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium?
The InChIKey is LWHFKMSBOJRZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H72N2/c1-8-11-13-15-17-19-21-23-25-27-30-34(4,5)32-33(29-10-3)35(6,7)31-28-26-24-22-20-18-16-14-12-9-2/h33H,8-32H2,1-7H3/q+2.
What are the key properties of dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium?
dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium has a molecular weight of 496.95 g/mol, XLogP of 10.15, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[1-[dodecyl(dimethyl)azaniumyl]pentan-2-yl]-dimethylazanium is sourced from PubChem (CID 53406146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).